Amoxicillin trihydrate

C₁₆H₂₅N₃O₈SCAS 61336-70-7419.45 g/mol

Open in Covalent MOL file

Amide Carboxylic acid Lactam Phenol Primary amine Sulfide

Properties

Molecular formula: C₁₆H₂₅N₃O₈S
Molar mass: 419.45 g/mol
Exact mass: 419.1362 Da
logP: -1.61Crippen estimate
Polar surface area: 230.9 Å²
H-bond donors / acceptors: 4 / 6
Rotatable bonds: 4
Stereocentres: R, R, R, Sin SMILES atom order

Hazards

Danger

H317 May cause an allergic skin reaction78% of notifiers
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled99.5% of notifiers
H400 Very toxic to aquatic life19.2% of notifiers
H410 Very toxic to aquatic life with long lasting effects19.2% of notifiers

Aggregated from 182 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P233, P260, P261, P271, P272, P273, P280, P284, P302+P352, P304+P340, P321, P333+P317, P342+P316, P362+P364, P391, P403, P501

Identifiers

CAS number

61336-70-7

SMILES

CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O.O.O.O

InChIKey

MQXQVCLAUDMCEF-CWLIKTDRSA-N

InChI

InChI=1S/C16H19N3O5S.3H2O/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7;;;/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24);3*1H2/t9-,10-,11+,14-;;;/m1.../s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

18 names · show all

Demoksil
Largopen
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-, hydrate (1:3), (2S,5R,6R)-
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[amino(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-, trihydrate, [2S-[2α,5α,6β(S*)]]-
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[(2R)-amino(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-, trihydrate, (2S,5R,6R)-
Amoxycillin trihydrate
Amoxyl
Promoxil
Alfoxil
Amoksina
Atoksilin
Moksilin
Remoxil
Topramoxin
Amoxykel
Amotaks dis
Damoxy
Tycil

Work with Amoxicillin trihydrate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Amoxicillin26787-78-0Anhydrous Amoxicillin sodium34642-77-8Salt

Similar compounds

(2R)-2-(4-Hydroxyphenyl)glycyl-N-[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-6-yl]-(2R)-2-(4-hydroxyphenyl)glycinamide188112-75-687 % similar Ampicillin trihydrate7177-48-285 % similar Ampicillin69-53-480 % similar Amoxicillin dimer73590-06-473 % similar Aspoxicillin63358-49-664 % similar Carbenicillin4697-36-363 % similar Ticarcillin34787-01-460 % similar Penicillin G61-33-653 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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